litophynol A
| Internal ID | df707da4-97ea-430a-aac4-763a575a20e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1S,2R,6R,7R,8R,9R,12S,14R)-12,14-dihydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O5/c1-7-8-18(26)29-24(6)12-11-17(25)15(5)21(27)22-19-14(4)9-10-16(13(2)3)20(19)23(24)28-22/h13,16-17,19-23,25,27H,4-5,7-12H2,1-3,6H3/t16-,17+,19+,20-,21-,22+,23-,24-/m1/s1 |
| InChI Key | OXAMGTGKTQRVNG-TVTQHCJHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL508971 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | - | 0.6707 | 67.07% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5867 | 58.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8380 | 83.80% |
| OATP1B3 inhibitior | + | 0.8286 | 82.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7606 | 76.06% |
| P-glycoprotein inhibitior | - | 0.7040 | 70.40% |
| P-glycoprotein substrate | - | 0.5629 | 56.29% |
| CYP3A4 substrate | + | 0.6549 | 65.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | + | 0.6677 | 66.77% |
| CYP2C9 inhibition | - | 0.6069 | 60.69% |
| CYP2C19 inhibition | - | 0.6074 | 60.74% |
| CYP2D6 inhibition | - | 0.9122 | 91.22% |
| CYP1A2 inhibition | - | 0.7244 | 72.44% |
| CYP2C8 inhibition | - | 0.6435 | 64.35% |
| CYP inhibitory promiscuity | - | 0.6461 | 64.61% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6162 | 61.62% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | + | 0.5363 | 53.63% |
| Skin corrosion | - | 0.9073 | 90.73% |
| Ames mutagenesis | - | 0.7207 | 72.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6544 | 65.44% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5109 | 51.09% |
| skin sensitisation | - | 0.7682 | 76.82% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6651 | 66.51% |
| Acute Oral Toxicity (c) | III | 0.3478 | 34.78% |
| Estrogen receptor binding | + | 0.7773 | 77.73% |
| Androgen receptor binding | + | 0.5799 | 57.99% |
| Thyroid receptor binding | + | 0.5926 | 59.26% |
| Glucocorticoid receptor binding | + | 0.6951 | 69.51% |
| Aromatase binding | + | 0.5653 | 56.53% |
| PPAR gamma | + | 0.5332 | 53.32% |
| Honey bee toxicity | - | 0.8485 | 84.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.34% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.84% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.32% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.42% | 96.43% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.39% | 97.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.29% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.10% | 91.19% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.04% | 92.78% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.42% | 82.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.87% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.68% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.22% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.60% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.48% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.70% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.51% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.50% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.50% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.29% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.75% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.64% | 89.63% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.35% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.31% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.07% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.63% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 44559733 |
| LOTUS | LTS0271609 |
| wikiData | Q105202455 |